MMsINC Database Search


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MMsINC code: MMs02622543

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1nccnc1)CCCCCC

InChI:

InChI=1/C20H22N4O3/c1-2-3-4-7-12-24-15-9-6-5-8-14(15)18(25)17(20(24)27)19(26)23-16-13-21-10-11-22-16/h5-6,8-11,13,27H,2-4,7,12H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1926 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -3.87754	SlogP: 3.4679	Reactive groups: 1

Topological Properties
Globularity: 0.0544093	Sterimol/B1: 2.29376	Sterimol/B2: 2.64391	Sterimol/B3: 4.52201
Sterimol/B4: 10.65	Sterimol/L: 17.7249

Surface and Volume Properties
Accessible surface: 648.708	Positive charged surface: 459.004	Negative charged surface: 189.704	Volume: 348.625
Hydrophobic surface: 478.632	Hydrophilic surface: 170.076

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.